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Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/72710

Title: Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support
Authors: Lyalin, Andrey Browse this author
Uosaki, Kohei Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: Boron nitride
Gold nanocatalysis
Oxygen reduction reaction
Interface effects
Issue Date: Mar-2018
Publisher: Springer
Journal Title: Electrocatalysis
Volume: 9
Issue: 2
Start Page: 182
End Page: 188
Publisher DOI: 10.1007/s12678-017-0395-5
Abstract: The catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer deposited on a Au(111) surface and decorated by a small planar Au-8 cluster has been studied theoretically using density-functional theory. It is shown that gold nanoparticles (Au-NP) deposited on the h-BN/Au(111) surface can provide catalytically active sites for effective ORR at the perimeter interface with the support. Stabilization of oxygen at the perimeter interface between Au-NP and h-BN/Au(111) support promotes OOH* dissociation opening effective 4-electron pathway of ORR with formation of H2O. It is suggested that increase in the perimeter interface area between the supported Au-NP and the surface would result in increase of the ORR activity. Such increase in the perimeter interface area can be achieved by decreasing the size of Au-NP. Our calculations demonstrate the principal ability to functionalize inert materials such as stand-alone h-BN monolayer or Au surface for the ORR and open new way to design effective Pt-free catalysts for fuel cell technology.
Rights: The final publication is available at link.springer.com.
Type: article (author version)
URI: http://hdl.handle.net/2115/72710
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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